PubChemLite - Schembl7498804 (C23H22FN3O3)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=CN2C1=C(C=C(C2=O)C(=O)O)C3CC3)F)N4CCC5=C(C4)C=CC=C5N

InChI

InChI=1S/C23H22FN3O3/c1-12-20-16(13-5-6-13)9-17(23(29)30)22(28)27(20)11-18(24)21(12)26-8-7-15-14(10-26)3-2-4-19(15)25/h2-4,9,11,13H,5-8,10,25H2,1H3,(H,29,30)

InChIKey

XMVVHMZTZFQCII-UHFFFAOYSA-N

Compound name

8-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	408.17180	199.9
[M+Na]+	430.15374	210.4
[M-H]-	406.15724	206.1
[M+NH4]+	425.19834	204.4
[M+K]+	446.12768	201.7
[M+H-H2O]+	390.16178	189.3
[M+HCOO]-	452.16272	212.8
[M+CH3COO]-	466.17837	207.5
[M+Na-2H]-	428.13919	199.0
[M]+	407.16397	199.7
[M]-	407.16507	199.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

408.17180

199.9

[M+Na]+

430.15374

210.4

[M-H]-

406.15724

206.1

[M+NH4]+

425.19834

204.4

[M+K]+

446.12768

201.7

[M+H-H2O]+

390.16178

189.3

[M+HCOO]-

452.16272

212.8

[M+CH3COO]-

466.17837

207.5

[M+Na-2H]-

428.13919

199.0

[M]+

407.16397

199.7

[M]-

407.16507

199.7

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Schembl7498804

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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